[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate

C24H25ClN2O3S2 — CID 31986405

IUPAC[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)N(c1nc(COC(=O)CCSc2ccc(Cl)cc2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H25ClN2O3S2/c1-15-11-16(2)23(17(3)12-15)27(18(4)28)24-26-20(14-32-24)13-30-22(29)9-10-31-21-7-5-19(25)6-8-21/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyKYNFMBCMOAPACN-UHFFFAOYSA-N
MW489.06 g/mol
LogP6.63
Rot. Bonds8

About [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 31986405) has the molecular formula C24H25ClN2O3S2 and a molecular weight of 489.06 g/mol. Its IUPAC name is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID31986405
Molecular FormulaC24H25ClN2O3S2
Molecular Weight489.06 g/mol
Exact Mass488.10
IUPAC Name[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)N(c1nc(COC(=O)CCSc2ccc(Cl)cc2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H25ClN2O3S2/c1-15-11-16(2)23(17(3)12-15)27(18(4)28)24-26-20(14-32-24)13-30-22(29)9-10-31-21-7-5-19(25)6-8-21/h5-8,11-12,14H,9-10,13H2,1-4H3
InChIKeyKYNFMBCMOAPACN-UHFFFAOYSA-N
XLogP6.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2-naphthalen-2-ylsulfanylacetate
CID 31985817
N-[4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8907868
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-5-methylsulfanylbenzoate
CID 42016446
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 4-(thiophene-3-carbonylamino)butanoate
CID 55375351
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442987
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837823
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55999329
N-[4-[(3,5-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 55578087
4-O-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851559

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 31986405) is [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate is CC(=O)N(c1nc(COC(=O)CCSc2ccc(Cl)cc2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is KYNFMBCMOAPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S2/c1-15-11-16(2)23(17(3)12-15)27(18(4)28)24-26-20(14-32-24)13-30-22(29)9-10-31-21-7-5-19(25)6-8-21/h5-8,11-12,14H,9-10,13H2,1-4H3.
What are the key properties of [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 489.06 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 31986405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).